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CCP3 Related Publications

Inelastic Tunneling Processes

  1. G Cabailh, R Lindsay, O Bikondoa, J Roy, J Zegenhagen, G Teobaldi, WA Hofer and G Thornton, Geometric Structure of TiO2(011)(2x1), Phys. Rev. Lett 101 (2008) 185501
  2. WA Hofer, G Teobaldi and N Lorente,Creating pseudo-Kondo resonances by field-induced diffusion of atomic hydrogen, Nanotechnology 19 (2008) 305701
  3. G Teobaldi, M Penalba, A Arnau, N Lorente and WA Hofer, Including the probe tip in theoretical models of inelastic scanning tunneling spectroscopy: CO on Cu(100)Phys. Rev. B 76 (2007) 235407
  4. G Teobaldi, WA Hofer, O Bikondoa, CL Pang, G Cabailh, G Thornton, Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products, Phys. Rev. Lett 73 (2007) 73
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Supported Clusters

  1. P. A. Mulheran and J. A. Blackman, Simulation and theory of island growth on substrate steps, Surf. Sci. 376 (1997) 403
  2. D. M. Duffy, J. A. Blackman, P. A. Mulheran and S. A. Williams Transition metal clusters on graphite J. Mag. Mag. Mat., 177-181 (1998) 953
  3. D. M. Duffy and J. A. Blackman, Magnetism of 3d transition metal adatoms and dimers on graphite Phys. Rev. B58 (1998) 7443
  4. J. Li, W.-D. Schneider, R. Berndt and S. Crampin, Electron confinement to nanoscale Ag islands on Ag(111): A quantitative study Phys. Rev. Lett. 80 (1998) 3332
  5. M. Duffy and J. A. Blackman The energy of Ag adatoms and dimers on graphite Surf. Sci. 415 (1998)L1016
  6. S.J. Carroll, P.D.Nellist, R.E.Palmer and R. Smith Shallow implantation of size-selected Ag clusters into graphite Phys. Rev. Lett. 84 (2000) 2654.
  7. J. A. Blackman and S. Brochard Polydispersity exponent in homogeneous droplet growth Phys. Rev. Letts, 84 (2000) 4409
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Photoelectron Diffraction

  1. N.A.Booth, D.P.Woodruff, O.Schaff, T.Gieel, R.Lindsay, P.Baumgartel and A.M.Bradshaw Determination of the local structure of glycine adsorbed on Cu(110) Surf.Sci 397 (1998) 258
  2. C.J.Baddeley, A.F.Lee, R.M.Lambert, T.Gieel, O.Schaff, V.Fernandez, K.-M.Schindler, A.Theobald, C.J.Hirschmugl, R.Lindsay, A.M.Bradshaw and D.P.Woodruff, Photoelectron diffraction study of a catalytically active layer: C2H2 on Pd{111} Surf.Sci 400 (1998) 166
  3. N.Franco, J.Chrost, J.Avila, M.C.Asensio, C.Muller, E.Dudzik, A.J.Patchett, I.T.McGovern, T.Gieel, R.Lindsay, V.Fritzsche, A.M.Bradshaw and D.P.Woodruff, Structural determination for H2O adsorption on Si(100)(2x1) using scanned-energy mode photoelectron diffraction Appl.Surf.Sci 123 (1998) 219
  4. R.Lindsay, A.Theobald, T.Gieel, O.Schaff, A.M.Bradshaw, N.A.Booth and D.P.Woodruff, The structure of NO on Ni(111) at low coverage Surf.Sci 405 (1998) L566
  5. T.Gieel, O.Schaff, C.J.Hirschmugl, V.Fernandez, K.-M.Schindler, A.Theobald, S.Bao, W.Berndt, A.M.Bradshaw, C.Baddeley, A.F.Lee, R.M.Lambert and D.P.Woodruff, A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO Surf.Sci 406 (1998) 90
  6. N.A.Booth, R.Davis, D.P.Woodruff, D.Crysostomou, T.McCabe, D.R.Lloyd, O.Schaff, V.Fernandez, S.Bao, K-M.Schindler, R.Lindsay, J.T.Hoeft, R.Terborg, P.Baumgartel and A.M.Bradshaw, CN coordination in the adsorption system Ni(110)c(2x2)-CN: an unexpected geometry Surf.Sci 416 (1998) 448
  7. A.Theobald, V.Fernandez, O.Schaff, Ph.Hofmann, K-M.Schindler, V.Fritzsche, A.M.Bradshaw and D.P.Woodruff, The structure of adsorbed Fe on Ni{111} Phys.Rev.B 58 (1998) 6768
  8. A.Theobald, O.Schaff, C.J.Hirschmugl, V.Fernandez, K-M.Schindler, M.Polcik, A.M.Bradshaw and D.P.Woodruff, A photoelectron diffraction study of ultrathin Fe films on Cu{111} Phys.Rev.B 59 (1999) 2313
  9. P.J. Hardman, P.L. Wincott, G. Thornton, A.P. Kaduwela and C. S. Fadley, X-ray Photoelectron Diffraction and Auger Electron Diffraction from TiO2(100)Phys. Rev. B60, (1999) 11700
  10. P.Baumgartel, J.J.Paggel, M.Hasselblatt, K.Horn, V.Fernandez, O.Schaff, J.H.Weaver, A.M.Bradshaw, D.P.Woodruff, E.Rotenberg and J.Denlinger, Structure determination of the 3x 3)R30 boron phase on Si{111} using photoelectron diffraction, Phys.Rev.B 59 (1999) 13014
  11. T.Gieel, O.Schaff, R.Lindsay, R.Terborg, P.Baumgartel, J.T.Hoeft, M.Polcik, A.M.Bradshaw, A.Koebbel, D.R.Lloyd and D.P.Woodruff, Adsorption site and orientation of pyridine on Cu(110) determined by photoelectron diffraction J.Chem.Phys 110 (1999) 9666
  12. R.Lindsay, P.Baumgartel, R.Terborg, O.Schaff, A.M.Bradshaw and D.P.Woodruff, Molecules on oxide surfaces: a quantitative structural determination of NO adsorbed on NiO(100) Surf.Sci 425 (1999) L401
  13. T.Gieel, R.Terborg, O.Schaff, R.Lindsay, P.Baumgaumlrtel, J.T.Hoeft, K-M.Schindler, S.Bao, A.Theobald, V.Fernandez, A.M.Bradshaw, D.Chrysostomou, T.McCabe, D.R.Lloyd, R.Davis, N.A.Booth and D.P.Woodruff, Determination of the adsorption geometry of ethylene on Ni{110} using photoelectron diffraction Surf.Sci 440(1999) 125
  14. R.Terborg, J.T.Hoeft, M.Polcik, R.Linsay, O.Schaff, A.M.Bradshaw, R.Toomes, N.A.Booth, D.P.Woodruff, E.Rotenberg and J.Denlinger, Structural precursor to adsorbate-induced reconstruction: C on Ni(100) Phys.Rev B 60 (1999) 10715
  15. P.Baumgaumlrtel, R.Lindsay, O.Schaff, T.Giessel, R.Terborg, J.T.Hoeft, M.Polcik and A..M.Bradshaw, M.Carbone, M.N.Piancastelli, R.Zanoni , R.L.Toomes and D.P.Woodruff, The dimers stay intact: a quantitative photoelectron study of the adsorption system Si{100}(2x1)-C2H4 New.J.Phys 1 (1999) 20.1
  16. R.L. Toomes, R. Lindsay, P. Baumgaumlrtel, R. Terborg, J.-T. Hoeft, A. Koebbel, J. Robinson, D.P. Woodruff, A.M. Bradshaw and R.M. Lambert Structure determination of propyne and 3,3,3-trifluoropropyne on Cu{111} J.Chem. Phys 112 (2000) 7591
  17. H.C. Poon, M.D. Pauli, A. Wander and D.K. Saldin Path-reversed photoelectron diffraction from surfaces: Composite layer treatment Physical Review B65 art. no. 134115 2002
  18. R.L.Toomes, D.P.Woodruff, M.Polcik , S.Bao, Ph.Hofmann, K-M.Schindler and A.M.Bradshaw, Is PEXAFS Really PhD?, Surf.Sci. 445 (2000) 300-308
    19. R
  19. .Terborg, J.T.Hoeft, M.Polcik, R.Lindsay, O.Schaff, A.M.Bradshaw, R.L.Toomes, N.A.Booth, D.P.Woodruff, E.Rotenberg and J.Denlinger, The coverage dependence of the local structure of C on Ni(100): a structural precursor to adsorbate-induced reconstruction' Surf.Sci. 446 (2000) 301-313
  20. J-H.Kang, R.L.Toomes, J.Robinson, D.P.Woodruff, O.Schaff, R.Terborg, R.Lindsay, P.Baumgartel and A.M.Bradshaw, The local adsorption geometry of benzene on Ni(110) at low coverage, Surf.Sci. 448 (2000) 23-32
  21. P.Baumgartel, R.Lindsay, T.Giessel, O.Schaff A.M.Bradshaw and D.P.Woodruff, Structure determination of ammonia on Cu(111) J.Phys.Chem.B, 104 (2000) 3044-3049
  22. R. L. Toomes, J.Robinson, S.M.Driver, D. P. Woodruff, P. Baumgartel, T. Giessel, R. Lindsay, O. Schaff and A. M. Bradshaw, Photoelectron Diffraction Investigation of the Local Adsorption Site of N on Cu(111), J.Phys.:Condens.Matter 12 (2000) 3981-3991
  23. R.L.Toomes, R.Lindsay, P.Baumgartel, R.Terborg, J.-T.Hoeft, A.Koebbel, O.Schaff, M.Polcik, J.Robinson, D.P.Woodruff, A.M.Bradshaw and R.M.Lambert, Structure determination of propyne and 3,3,3-trifluoropropyne on Cu(111) J.Chem.Phys. 112 (2000) 7591-7599
  24. R.Terborg, M.Polcik, J-T.Hoeft, M.Kittel, M.Pascal, J.H.Kang, C.Lamont, A.M.Bradshaw and D.P.Woodruff, The local adsorption geometry of 2-methyl-pyridine on Cu(110) determined by photoelectron diffraction Surf.Sci. 457 (2000) 1-10
  25. R.Terborg, P.Baumgartel, R.Lindsay, O.Schaff, T.Giessel, J.T.Hoeft, M.Polcik, R.L.Toomes, S.Kulkarni A.M.Bradshaw and D.P.Woodruff, The local adsorption geometry of acetylene on Si(100)(2x1), Phys.Rev.B. 61 (2000) 16697-16703
  26. M.Pascal, C.L.A.Lamont, P.Baumgartel, R.Terborg, J.T.Hoeft, O.Schaff, M.Polcik, A.M.Bradshaw, R.L.Toomes and D.P.Woodruff, Photoelectron diffraction study of the Ag(110)(2x1)-O reconstruction Surf.Sci. 464 (2000) 83-90
  27. M.Kittel, M.Polcik, R.Terborg, J.-T.Hoeft, P.Baumgartel, A.M.Bradshaw, R.L.Toomes, J.-H.Kang and D.P.Woodruff, M.Pascal, C.L.A.Lamont, E.Rotenberg, The structure of oxygen on Cu(100) at low and high coverages Surf.Sci. 470 (2001) 311-324
  28. R.Terborg, M.Polcik, R.L.Toomes, P.Baumgartel, J.-T.Hoeft, A.M.Bradshaw and D.P.Woodruff, Photoelectron diffraction determination of the local adsorption geometry of CO on Cu(210) Surf.Sci 473 (2001) 203-212
  29. S.Bao R.Lindsay, M.Polcik, A.Theobald, T.Geissel, O.Schaff, P.Baumgartel, R.Terborg, A.M.Bradshaw, N.A.Booth and D.P.Woodruff, Local structure determination for benzene/NO coadsorption on Ni(111) using scanned-energy mode photoelectron diffraction Surf.Sci. 478 (2001) 35-48
  30. J.-H.Kang, R.L.Toomes, J.Robinson, D.P.Woodruff, R.Terborg, M.Polcik, J.T.Hoeft, P.Baumgartel and A.M.Bradshaw, The local structure of CO coadsorbed with O on Ni(111): a temperature-dependent study J.Phys.Chem.B 105 (2001) 3701-3707
  31. S.M.Driver, J.-T.Hoeft, M.Polcik, M.Kittel, R.Terborg, R.L.Toomes, J.-H.Kang and D.P.Woodruff, Cu(100)c(2x2)-N: a New Type of Adsorbate-Induced Surface Reconstruction J.Phys.Condens.Matter 13 (2001) L601-L606
  32. D.P.Woodruff, Chemical-State-Specific Surface Structure Determination Surf.Sci. 482-485 (2001) 49-59
  33. J.-T.Hoeft, M.Kittel, M.Polcik , S.Bao, R.L.Toomes, J.-H.Kang, D.P.Woodruff, M.Pascal and C.L.A.Lamont, Molecular Adsorption Bondlengths at Metal Oxide Surfaces: Failure of Current Theoretical Methods Phys.Rev.Lett. 87 (2001) 086101-(1-4)
  34. J.T.Hoeft, M.Polcik, M.Kittel, R.Terborg, R.L.Toomes, J.-H.Kang and D.P.Woodruff, Photoelectron diffraction structure determination of Cu(100)c(2x2)-N Surf.Sci. 492 (2001) 1-10
  35. M. Pascal, C.L.A. Lamont, M. Kittel, J.T. Hoeft, R. Terborg, M. Polcik, J.H. Kang, R.Toomes and D.P. Woodruff, Quantitative structural determination of the high coverage phase of the benzoate species on Cu(110) Surf.Sci. 492 (2001) 285-293
  36. D.P.Woodruff, P.Baumgärtel, J.T.Hoeft, M.Kittel and M.Polcik, Direct methods in photoelectron diffraction; experiences and lessons learnt based on the use of the projection method J.Phys.:Condens.Matter 13 (2001) 10625-10645
  37. M.Kittel, J.-T.Hoeft, M.Polcik , S.Bao, R.L.Toomes, J.-H.Kang, D.P.Woodruff, M.Pascal and C.L.A.Lamont, The local adsorption geometry of CO and NH3 on NiO(100) determined by scanned-energy mode photoelectron diffraction Surf.Sci. 499 (2002) 1-14
  38. M.Kittel, R.Terborg, M.Polcik, A.M.Bradshaw, R.L.Toomes, D.P.Woodruff and E.Rotenberg, The structure of the Pd(110)(2x1)-CO surface, Surf.Sci. 511 (2002) 34-42
  39. M. Pascal, C.L.A. Lamont, M. Kittel, J.T. Hoeft, L. Constant, M. Polcik, A.M. Bradshaw, R.Toomes and D.P.Woodruff, Methyl on Cu(111) structural determination including influence of co-adsorbed iodine Surf.Sci 512 (2002) 173-184
  40. R. L. Toomes, M. Polcik, M. Kittel, J.-T Hoeft, D. Sayago, M. Pascal, C. L. A. Lamont and D. P. Woodruff, Structure determination of methanethiolate on unreconstructed Cu(111) by scanned-energy mode photoelectron diffraction Surf.Sci 513 (2002) 437-452
  41. M. Kittel, D.I. Sayago, J.T. Hoeft, M. Polcik, M. Pascal, C.L.A. Lamont, R.L. Toomes, and D.P. Woodruff, Quantitative determination of the adsorption structure of carbonate on Ag(110) Surf. Sci 516 (2002) 237-246
  42. R.Terborg, M.Polcik, J.T.Hoeft, M.Kittel, D.I.Sayago, R.L.Toomes and D.P.Woodruff, The local adsorption geometry of acetylene on Si(100)(2x1): multiple sites and the role of substrate temperature Phys.Rev.B 66 (2002) 085333-1-15
  43. S.Bengio, H.Ascolani, N. Franco, J. Avila, M.C. Asensio, E. Dudzik, I.T. McGovern, T. Giessel, R. Lindsay, A.M. Bradshaw and D.P. Woodruff, Quantitative determination of the adsorption site of the OH radicals in the H2O/Si(100) system Phys.Rev.B 66 (2002) 195322-1-8
  44. D.I.Sayago, J.T.Hoeft, M.Polcik, M.Kittel, R.L.Toomes, J.Robinson, D.P.Woodruff, M.Pascal, C.L.A.Lamont, G. Nisbet, Bond Lengths and Bond Strengths in Weak Chemisorption: N2, CO and CO/H on Nickel Surfaces Phys.Rev.Lett. 90 (2003) 116104-1-4
  45. J.-H. Kang, R. L. Toomes, M. Polcik, M. Kittel, J.-T Hoeft, V. Efstathiou, D. P. Woodruff and A. M. Bradshaw, Structural investigation of glycine on Cu(100) and comparison to glycine on Cu(110) J.Chem.Phys. 118 (2003) 6059-6071
  46. D.I.Sayago, M.Kittel, J.T.Hoeft, M.Polcik, M.Pascal, C.L.A.Lamont, R.L.Toomes, J.Robinson and D.P.Woodruff, The structure of the Ni(100)c(2x2)-N2 surface: a chemical-state-specific scanned-energy mode photoelectron diffraction determination Surf.Sci. 538 (2003) 59-75
  47. A.Koebbel, M.Polcik, D.R.Lloyd, I.T.McGovern, O.Schaff, R. Lindsay, A.J.Patchett, A.M.Bradshaw, D.P.Woodruff , Local structure of OH adsorbed on the Ge(001) (2x1) surface using scanned-energy mode photoelectron diffraction Surf. Sci. 540 (2003) 246-254
  48. J.T.Hoeft, M.Polcik, D.Sayago, M. Kittel, R. Terborg, R.L. Toomes, J. Robinson, D.P.Woodruff, M.Pascal,G. Nisbet, C.L.A.Lamont, Local adsorption sites and bondlength changes in Ni(100)/H/CO and Ni(100)/CO Surf. Sci. 540 (2003) 441-456
  49. S.Bengio, H.Ascolani, N. Franco, J. Avila, M.C. Asensio, A.M. Bradshaw and D.P. Woodruff, Local structure determination of NH2 on Si(111)(7x7) Phys.Rev.B 69 (2004) 125340-1-9
  50. M. Polcik, M. Kittel, J.T. Hoeft, R. Terborg, R.L. Toomes and D.P.Woodruff, Adsorption geometry of CN on Cu(111) and Cu(111)/O Surf. Sci. 563 (2004) 159-168
  51. D.I. Sayago, M. Polcik, R. Lindsay, J.T. Hoeft, M. Kittel, R.L.Toomes and D.P.Woodruff, Structure determination of formic acid reaction products on TiO2(110) J. Phys. Chem. B 108 (2004) 14316-14323
  52. F. Allegretti, M. Polcik, D.I. Sayago, F. Demirors, S. OBrien, G. Nisbet , C.L.A. Lamont and D.P. Woodruff, Can circular dichroism in core level photoemission provide a spectral fingerprint of adsorbed chiral molecules? New J. Phys. 7 (2005) 109
  53. D.I. Sayago, M. Polcik, G. Nisbet, C.L.A. Lamont and D.P. Woodruff, Local structure determination of a chiral adsorbate: Alanine on Cu(110), Surf. Sci. 590 (2005) 76-87
  54. F. Allegretti, S. OBrien, M. Polcik, D.I. Sayago and D.P. Woodruff, The adsorption bondlength for H2O on TiO2(110): a key parameter for theoretical understanding Phys. Rev. Lett, 95 (2005) 226104-1-4
  55. F. Allegretti, D. P. Woodruff, V. Dhanak, C. Mariani, F. Bussolotti, S. D’Addato, Self-assembly of an aromatic thiolate on Cu(100): the local adsorption site Surf. Sci. 598 (2005) 253-262
  56. F. Allegretti, S. OBrien, M. Polcik, D.I. Sayago and D.P. Woodruff , Quantitative determination of the local structure of H2O on TiO2(110) using scanned-energy mode photoelectron diffraction Surf. Sci. 600 (2006) 1487-1496
  57. D. P. Woodruff, Adsorbate structure determination using photoelectron diffraction, Surf. Sci. Rep. 62 (2007) 1-38
  58. G. Nisbet, C.L.A. Lamont, M. Polcik, R. Terborg, D.I. Sayago, J.T. Hoeft, M. Kittel, R.L. Toomes and D.P. Woodruff, Structural analysis of Pt(111)-c(sqrt3 x 5)rect-CO using photoelectron diffraction, Surf. Sci. 601 (2007) 1296-1303
  59. E. A. Kroger, D. I. Sayago, F. Allegretti, M. J. Knight, M. Polcik, W. Unterberger, T. J. Lerotholi, K. A. Hogan, C. L. A. Lamont, D. P. Woodruff, A photoelectron diffraction investigation of the structure of the clean TiO2(110)(1x1) surface, Phys. Rev. B 75 (2007) 195413-1-10
  60. E. A. Kroger, D. I. Sayago, F. Allegretti, M. J. Knight, M. Polcik, W. Unterberger, T. J. Lerotholi, K. A. Hogan, C. L. A. Lamont, D. P. Woodruff, The structure of the V2O3(0001) surface: a scanned-energy mode photoelectron diffraction study, Surf. Sci. 601 (2007) 3350-3360
  61. F. Allegretti, M. Polcik, D.P. Woodruff, Quantitative determination of the local structure of thymine on Cu(110) using scanned-energy mode photoelectron diffraction, Surf. Sci. 601 (2007) 3611-3622
  62. E. A. Kroger, D. I. Sayago, F. Allegretti, M. J. Knight, M. Polcik, W. Unterberger, T. J. Lerotholi, K. A. Hogan, C. L. A. Lamont, M. Cavalleri, K. Hermann, D. P. Woodruff, The local structure of OH species on the V2O3(0001) surface: a scanned-energy mode photoelectron diffraction study Surf. Sci. 602 (2008) 1267-1279
  63. G. Nisbet, C. L. A. Lamont, M. Polcik, R. Terborg, D. I. Sayago, M. Kittel, J. T. Hoeft, R. L. Toomes, D. P. Woodruff, The local adsorption structure of benzene on Si(001)-(2x1): a photoelectron diffraction investigation, J. Phys.: Condens. Matter, 20 (2008) 304206-1-11
  64. F. Allegretti, F. Bussolotti, D. P. Woodruff, V. R. Dhanak, M. Beccari, V. Di Castro, M.G. Betti, C. Mariani, Structure investigation of the Cu(100)c(2x6)-benzenethiolate surface phase Surf.Sci. 602 (2008) 2453-2462
  65. M. J. Knight, F. Allegretti, E. A. Kroger, M. Polcik, C. L. A. Lamont, D. P. Woodruff, The adsorption structure of furan on Pd(111), Surf. Sci. 602 (2008) 2524-2531
  66. M. J. Knight, F. Allegretti, E. A. Kroger, M. Polcik, C. L. A. Lamont, D. P. Woodruff, A structural study of a C3H3 species coadsorbed with CO on Pd(111), Surf. Sci. 602 (2008) 2743-2751
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Medium Energy Ion Scattering

  1. T.C.Q.Noakes, P.Bailey and D.P.Woodruff, MEIS surface structure determination methodology: application to Ni(100)c(2x2)-O Nucl. Instrum. Methods B136-138 (1998) 1125
  2. M. Kato and R. Smith Electronic energy loss of slow projectiles evaluated by molecular orbital theory Nucl. Instrum. Methods B153 (1999) 36
  3. M. Kato and R. Smith Theoretical study of electronic energy loss recently observed in impact collision ion scattering of a low energy Li+ from a TaB2(0001) surface, Nucl. Instrum. Methods B157 (1999)103
  4. D.Brown, T.C.Q.Noakes, D.P.Woodruff, P.Bailey and Y.Le Goaziou, Structure determination of the Cu(100)c(2x2)-Mn and Cu(100)c(2x2)-Au surface alloy phases by medium energy ion scattering J.Phys.:Condens.Matter 11 (1999) 1889
  5. P.Bailey, T.C.Q.Noakes and D.P.Woodruff, Medium energy ion scattering study of the structure of Sb overlayers on Cu(111) Surf.Sci 426 (1999) 358
  6. DJ Spence, SP Tear, TCQ Noakes, P Bailey Medium energy ion scattering studies of two-dimensional rare-earth Silicides Phys Rev. B 61 (2000)5707
  7. D.Brown, P.D.Quinn, D.P.Woodruff, P.Bailey and T.C.Q.Noakes MEIS structural study of the Ni(111)(sqrt3xsqrt3)R30-Pb surface phase, Phys.Rev.B. 61 (2000) 7706-7715
  8. D.Brown, D.P.Woodruff, T.C.Q.Noakes and P.Bailey, CN-induced surface layer expansion of Ni(110): a MEIS study, Surf.Sci 476 (2001) L241-L246
  9. P.Bailey, T.C.Q.Noakes , C.J.Baddeley , S.P.Tear , D.P.Woodruff Monolayer resolution in medium energy ion scattering, Nucl.Instrum.Methods B 183 (2001) 62-72
  10. D.P.Woodruff, D.Brown, P.D.Quinn, T.C.Q.Noakes and P.Bailey , Structure determination of surface adsorption and surface alloy phases using medium energy ion scattering, Nucl.Instrum.Methods B. 183 (2001) 128-139
  11. P. Quinn, D. Brown, D. P.Woodruff, T.C.Q Noakes, P. Bailey Structural Analysis of the Ru(0001)(1x1)-O and Ru(0001)(2x1)-O structures by MEIS Surf. Sci. 491 (2001) 208-218
  12. D. Brown, P.D. Quinn, D. P. Woodruff, T.C.Q Noakes, P. Bailey Surface and sub-surface segregation at the Pt25Rh75(111) surface: a medium energy ion scattering study Surf. Sci. 497 (2002) 1-12
  13. P.D.Quinn, C.Bittencourt, D.Brown, D.P.Woodruff, T.C.Q.Noakes and P.Bailey Tensor LEED and MEIS determination of the Ni(110)c(2x2)-Sn surface structure J.Phys.:Condens.Matter 14 (2002) 665-673
  14. P.D.Quinn, D.Brown, D.P.Woodruff, P.Bailey and T.C.Q.Noakes Structual Study of the Adsorption of Sb on Ag(111) using medium energy ion scattering Surf.Sci. 511 (2002) 43-56
  15. M.A. Munoz-Marquez, R.E. Tanner and D.P. Woodruff, Surface and subsurface oxide formation on Ni(100) and Ni(111) Surf. Sci .565 (2004) 1-13
  16. M.A. Munoz-Marquez, G. Parkinson, P.D. Quinn, M. Gladys, R.E. Tanner, D.P. Woodruff, T.C.Q.Noakes and P.Bailey, N-induced pseudo-(100) reconstruction of Cu(111): one layer or more?, Surf. Sci. 582 (2005) 97-109
  17. M.A. Munoz-Marquez, G.S. Parkinson, D.P. Woodruff, A. Hentz, P.L. Grande, G. Schiwietz, T.J. Wood, C. Bonet, S.P. Tear, P. Bailey, T.C.Q. Noakes , Energy loss in medium energy ion scattering: a combined theory and experiment study of the model system Y on Si(111) Phys. Rev. B 72 (2005) 075415-1-10 (Also selected to appear in Virtual Journal of Nanoscale Science & Technology, 12 (2005) issue 8)
  18. G. S. Parkinson, M.A. Munoz-Marquez, P.D. Quinn, M. Gladys, D.P. Woodruff, P. Bailey, T.C.Q. Noakes, The methanethiolate-induced pseudo-(100) reconstruction of Cu(111): a medium energy ion scattering structure study Surf. Sci. 598 (2005) 209-217
  19. G. S. Parkinson, M. A. Munoz-Marquez, P. D. Quinn, M. J. Gladys, R. E. Tanner, D. P. Woodruff, P. Bailey, T. C. Q. Noakes A medium energy ion scattering study of the structure of the clean TiO2(110)(1x1) surface, Phys. Rev. B 73 (2006) 245409-1-11
  20. A. Hentz, G. S. Parkinson, A. Window, P. D. Quinn, D. P. Woodruff, P. L. Grande, G. Schiwietz, P. Bailey, T. C. Q. Noakes, Inelastic Energy Loss in 100 keV H+ Scattering from Single Atoms: Theory and Experiment for K, Rb and Cs Phys. Rev. B 74 (2006) 125408-1-8
  21. G. S. Parkinson, A. Hentz, P. D. Quinn, A. J. Window, D. P. Woodruff, P. Bailey, T. C. Q. Noakes, Methylthiolate-induced reconstruction of Ag(111): a medium energy ion scattering study Surf. Sci 601 (2007) 50-57
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Photoemission and Inverse Photoemission

  1. K.C. Prince, V.R. Dhanak, P. Finetti, J.F. Walsh,R. Davis, C.A. Muryn, H.S. Dhariwal and G. Thornton 2p resonant photoemission study of TiO2, Phys. Rev. B55, (1997) 9520-9523
  2. B.F. Schedin, G. Thornton and R.I.G. Uhrberg Windows and photocathodes for a high resolution solid state bandpass UV photon detector for inverse photoemission, Rev. Sci. Inst. 68 (1997) 41-46
  3. C G H Walker, S A Morton, P K Hucknall, D Greig, J A D Matthew and D Norman, The Composition Dependence of the Electronic Properties of CuHf and CuZr Amorphous Metals, J. Phys. Condensed Matter 9 (1997) 8601
  4. F. Schedin, G. Thornton and V.N. Petrov, Spin asymmetries in inverse photoemission from PbS(100) Surf. Sci 377-379, (1997) 229-232
  5. P.L.Wincott, J.S.G. Irwin, G. Jones, P.J. Hardman, G. Thornton, S. Weichel, P. J. Moller and V.R. Dhanak Angle-resolved photoemission studies of the Shockley surface state on ordered Cu(111) overlayers on TiO2(110), Surf. Sci., 377-379, (1997) 242-246
  6. H. Raza, P.L. Wincott, G. Thornton, R. Casanova and A. Rodriguez X-ray and electron beam modification of thiophene overlayers on TiO2(100)1x1 and 1x3 , Surf. Sci, 390, (1997) 256-260
  7. K.-D. Schierbaum, S. Fischer, P.L. Wincott, P.J. Hardman, V.R. Dhanak, G.G. Jones and G. Thornton Electronic structure of Pt overlayers on (1x3) reconstructed TiO2(100) surfaces , Surf. Sci. 391, (1997) 196-203
  8. P.Pervan, M.Milun and D.P.Woodruff. Interatomic resonant photoemission from quantum well states in ultra-thin films of Ag on V(100) Phys.Rev.Lett 81 (1998) 4995
  9. P Bailey, B C C Cowie and D Norman, Operation and oxidation of thermionic dispenser cathodes studied by high resolution photoemission, J. Vac. Sci. Technol. A16 (1998) 2309
  10. B.F. Schedin, D.R. Warburton, G. Thornton and M.A. Hoyland k dependent exchange splitting of empty bands in nickel, Phys. Rev B57, (1998) 3491-3494
  11. V.R. Dhanak, A.G. Shard, C.A. Muryn, P.L. Wincott and G. Thornton, Performance of the VUV Beamline 4.1 at the SRS, Daresbury Laboratory J. Synch. Rad. 5, (1998) 569-571
  12. P.L. Wincott, A.F. Prime, P.J. Hardman, C.A. Muryn, G. Thornton and P. Bailey, Core Level Studies of Sodium Tungsten Bronze, NaO.64WO3(110) 3x1, Surf. Sci. 402-404, (1998) 705-709
  13. H. Raza, P.L. Wincott, G. Thornton, R. Casanova and A. Rodriguez, Photoemission studies of the reaction of benzene with TiO2(100)1x1 and 1x3 Surf. Sci., 402-404, (1998) 710-714
  14. F. Schedin, R. Warburton and G. Thornton, Bolt-on Source of Spin Polarized Electrons for Inverse Photoemission Rev. Sci. Inst. 69, 2297 (1998).
  15. R Lindsay, PL Wincott, G Thornton, NM Harrison The Electronic Structure of Si(100)2x1-Cl: reinterpreting ARP measurements Surf. Sci. 398 (1998) 301
  16. M.S.Kariapper, G.F.Grom, G.J.Jackson, C.F.McConville and D.P.Woodruff, Characterisation of thiolate species formation on Cu(111) using soft x-ray photoelectron spectroscopy J.Phys.:Condens.Matter 10 (1998) 8661
  17. Lars Hedin, John Michiels and John Inglesfield, Transition from the adiabatic to the sudden limit in core-level photoemission Phys. Rev. B58 (1998) 15565
  18. M.Milun, P.Pervan, B.Gumhalter and D.P.Woodruff, Photoemission intensity oscillations from quantum-well states in the Ag/V(100) overlayer system Phys.Rev.B 59 (1999) 5170
  19. F. Schedin, L. Hewitt, P. Morrall, V.N. Petrov and G. Thornton, Exchange splitting of FeNi3(110) bulk and surface bands J. Mag. Magn 198-199 (1999) 555-557
  20. Y.H. Chung, Y.S. Ahn, D.Y. Kim, H.J. Kim, J.M. Kim, C. Ro, H. Raza, G. Thornton, B.S. Kim, K.J. Kim, T.H. Kang, Results from the photoemission spectroscopy beamline 2B1 at Pohang Light Source, NIM, 430, (1999) 161-165
  21. A.F. Lee, K. Wilson, R.L. Middleton, A. Baraldi, A. Goldoni, G. Paolucci and R. M. Lambert In situ observation of a surface chemical reaction by fast X-ray photoelectron spectroscopy J. Amer. Chem. Soc 121 (1999) 7969
  22. D.P.Woodruff, M.Milun and P.Pervan, Photoemission intensity variations from the quantum well state in the Ag/V(100) single-monolayer overlayer structure J.Phys.:Condens.Matter 11 (1999) L105
  23. D.P.Woodruff Angular dependence in photoemission: from atoms to surfaces to atoms J.Electron.Spectros.Rel.Phenom 100 (1999) 259
  24. F. Schedin, L. Hewitt, P. Morrall, V.N. Petrov, G. Thornton and G.Y. Guo, Observation of an exchange-split alloy surface state, Phys. Rev. B61, (2000) 8932-8935 (2000).
  25. G.J.Jackson, B.C.C.Cowie, D.P.Woodruff, R.G.Jones, M.S.Kariapper, C.J.Fisher, A.S.Y.Chan and M.Butterfield, Atomic quadrupolar photoemission asymmetry parameters from a solid state measurement, Phys.Rev.Lett. 84 (2000) 2346-2349
  26. T. Valla, M. Kralj, A. Siber, M. Milun, P. Pervan , P.D. Johnson and D P. Woodruff , Oscillatory Electron-Phonon Coupling in Ultra-Thin Silver Films on V(100), J.Phys.:Condens.Matter. 12 (2000) L477-482
  27. M. Kralj, A. Šiber, P. Pervan, M. Milun, T. Valla, P.D. Johnson and D.P. Woodruff Temperature dependence of photoemission from quantum-well states in Ag/V(100): moving surface - vacuum barrier effects Phys.Rev.B. 64 (2001) 085411-(1-9)
  28. J.Lee, C.Fisher, D.P.Woodruff, M.G.Roper, R.G.Jones, B.C.C.Cowie Non-dipole effects in photoemission-monitored X-ray standing wave experiments: characterisation and calibration Surf.Sci. 494 (2001) 166-182
  29. M.Milun, P.Pervan and D.P.Woodruff Quantum well structures in thin metal films: simple model physics in reality? Rep.Prog.Phys. 65 (2002) 99-141
  30. M.Kralj, P.Pervan, M.Milun, T.Valla, P.D.Johnson, D.P. Woodruff, d-quantum well states in ultra thin silver films on V(100) Phys.Rev.B 68 (2003) 245413-1-8 (Also selected to appear in Virtual Journal of Nanoscale Science & Technology, 8 (2003) issue 26)
  31. M. Polcik, F. Allegretti, D.I. Sayago, G. Nisbet , C.L.A. Lamont and D.P. Woodruff, Circular dichroism in core level photoemission from an adsorbed chiral molecule Phys. Rev. Lett. 92 (2004) 236103-1-4
  32. D.P.Woodruff, Non-dipole effects in high energy photoemission; identification and quantification using X-ray standing waves Nucl. Instrum. Methods A 547 (2005) 187-195
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Surface X-Ray Diffraction/X-Ray Standing Wave

  1. G Charlton, P B Howes, C L Nicklin, P Steadman, J S G Taylor, C A Muryn, S P Harte, J Mercer, R McGrath, D Norman, T S Turner and G Thornton Relaxation of TiO2(110)1x1 Using Surface X-Ray Diffraction Phys. Rev. Lett 78 (1997) 495
  2. D Norman and J R P Webster (eds), 'Proceedings of the Fifth International Conference on Surface X-ray and Neutron Scattering, SXNS-5', St Catherine's College, Oxford, UK, 13-17 July 1997, Elsevier Science (1998). Physica B 248 (1998)
  3. D.P.Woodruff 'Normal incidence X-ray standing wave determination of adsorbate structures' Prog.Surf.Sci 57 (1998) 1
  4. E Dudzik, A G Norris, R McGrath, G Charlton, G Thornton, B Murphy, T S Turner and D Norman, Potassium-induced removal of the Ni(100)(2x2)-p4g-N reconstruction using surface x-ray diffraction, Phys. Rev. B58 (1998) 12659
  5. C.J.Fisher, R.Ithin, R.G.Jones, G.J.Jackson, D.P.Woodruff, B.C.C.Cowie and M.F.Kadodwala, 'Non-dipole photoemission effects in X-ray standing wavefield determination of surface structure' J.Phys.:Condens.Matter 10 (1998) L623
  6. R.G.Jones, N.E.Abrams, G.J.Jackson, N.A.Booth, M.T.Butterfield, B.C.C.Cowie, D.P.Woodruff and M.D.Crapper, 'The structure of PF3 adsorbed on Cu(111)' Surf.Sci 414 (1998) 396
  7. G.J.Jackson, J.Luldecke, D.P.Woodruff, A.S.Y.Chan, N.K.Singh, J.McCombie, Robert G.Jones, B.C.C.Cowie, V.Formoso, Chemical-Shift X-ray Standing Wave Studies: Coadsorption Site Determination of PFx Fragments on Ni(111) Surf.Sci. 441 (1999) 515
  8. A.G. Norris, C.A. Lucas, R. McGrath, F. Schedin, G. Thornton, T.S. Turner and D. Norman, A surface anomalous diffraction study of the Ni(100)(3x3)-(Cs+O) system, Surf. Rev. Lett. 6 (1999) 847
  9. E Dudzik, A G Norris, R McGrath, G Charlton, G Thornton, B Murphy, T S Turner and D Norman, The Ni(100)(2x2)p4g-N reconstruction determined by surface x-ray diffraction, Surf. Sci. 433/434 (1999) 317
  10. A G Norris, C A Lucas, R McGrath, F Schedin, G Thornton, T S Turner and D Norman, A surface anomalous diffraction study of the Ni(100)(3x3)-(Cs+O) system Surf. Rev in press
  11. G. Charlton, P.B. Howes, C.A. Muryn, H. Raza, N. Jones, J.S.G. Taylor, C. Norris, R. McGrath, D. Norman, T.S. Turner and G. Thornton, Copper Interface-Induced Relaxation of TiO2(110)1x1, Phys. Rev. B., in press.
  12. G. Charlton, S. Brennan, C.A. Muryn, R. McGrath, D. Norman, T.S. Turner and G. Thornton, Surface Relaxation of SrTiO3(001), Surf. Sci. Lett., in press.
  13. A.G. Norris, F. Schedin, G. Thornton, V.R. Dhanak, T. S. Turner and R. McGrath, A surface x-ray diffraction study of the Rh(100) (2x2)-O reconstruction, Phys. Rev. B, in press.
  14. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T. S. Turner, G. Thornton and N. M. Harrison The Stability of Polar Oxide Surfaces submitted Nature submitted
  15. G.J.Jackson, D.P.Woodruff, R.G.Jones, N.K.Singh, A.S.Y.Chan, B.C.C.Cowie, V.Formoso, Following Local Adsorption Sites through a Surface Chemical Reaction: CH3SH on Cu(111) Phys.Rev.Lett. 84 119 (2000)
  16. M.S.Karriaper, C.Fisher, D.P.Woodruff, B.C.C.Cowie and R.G.Jones, A structural study of methanethiolate adsorbed on Cu(100) J.Phys.:Condens.Matter 12 (2000) 2153-2161
  17. G.J.Jackson, S.M.Driver, D.P.Woodruff, B.C.C.Cowie, and R.G.Jones, The structure of the Cu(111)(sqrt7xsqrt7)R19-S surface phase: a new normal-incidence X-ray standing wave study, Surf.Sci. 453 (2000) 183-190
  18. G.J.Jackson, S.M.Driver, D.P.Woodruff, N.Abrams, R.G.Jones, M.Butterfield, M.D.Crapper, B.C.C.Cowie, V.Formoso, A structural study of the interaction of SO2 with Cu(111), Surf.Sci. 459 (2000) 231-244
  19. I.T.McGovern, A.Koebbel, A.Leslie, E.Dudzik, C.E.J.Mitchell, A.B.McLean, A.Patchett, D.R.T.Zahn, D.A.Evans, D.P.Woodruff and B.C.C.Cowie, X-ray standing wave study of wet-etch sulphur-treated InP(100) surfaces, Appl.Surf.Sci., 166 (2000) 196-200
  20. M.T.Butterfield, M.D.Crapper, T.C.Q.Noakes, P.Bailey, G.J.Jackson and D.P.Woodruff, Structure of ultrathin films of Co on Cu(111) from normal-incidence X-ray standing wave and medium-energy ion scattering measurements, Phys.Rev.B 62 (2000) 16984-16994
  21. I.G.Shuttleworth, C.J.Fisher, J.J.Lee, R.G.Jones and D.P.Woodruff A NIXSW structural investigation of the (sqrt3xsqrt3)R30-Si surface alloy phase formed by SiH4 reaction with Cu(111) Surf.Sci 491 (2001) L645-L650
  22. R.G.Jones, A.S.Y.Chan, S.Turton, G.J.Jackson, N.K.Singh, D.P.Woodruff and B.C.C.Cowie, 1-chloro-2-fluoroethane adsorption on Cu(111): structure and bonding J.Phys.Chem. B 105 (2001) 10600-10609
  23. R.G. Jones, I. Shuttleworth, C. J. Fisher, J. J. Lee, S. L. Bastow, R. Ithnin, J. Lüdecke , M. P. Skegg, D.P. Woodruff and B.C.C. Cowie Surface Structure Determination using X-ray Standing Waves Phys.Low Dim. Struct. 11/12 (2001) 1-26
  24. C.Fisher, D.P.Woodruff, R.G.Jones, B.C.C.Cowie and V.Formoso Chemical-shift X-ray standing wavefield determination of the local structure of methanethiolate phases on Ni(111) Surf.Sci 496 (2002) 73-86
  25. I.G.Shuttleworth, C.J.Fisher, J.J.Lee, R.G.Jones and D.P.Woodruff, A NIXSW structural investigation of the low temperature silyl phase formed by SiH4 reaction with Cu(111) Chem.Phys.Lett 351 (2002) 208-212
  26. J.J.Lee, C.J.Fisher, C.Bittencourt, D.P.Woodruff, A.S.Y.Chan and R.G.Jones, A structural study of the interaction of methanethiol with Pt(111) using X-ray standing waves Surf. Sci. 516 (2002) 1-15
  27. M.G. Roper, M.P. Skegg, C.J. Fisher, J.J. Lee, V. R. Dhanak, D.P. Woodruff & Robert G. Jones, Atop adsorption site of sulphur head group in gold-thiolate self assembled monolayers Chem. Phys. Lett. 389 (2004) 87-91
  28. G.J. Jackson, D.P. Woodruff, A.S.Y. Chan, R.G. Jones, B.C.C. Cowie, The local structure of SO­2 and SO3 on Ni(111) Surf.Sci. 577 (2005) 31-41
  29. D.P. Woodruff, Surface structure determination using X-ray standing waves Rep. Prog. Phys. 68 (2005) 743-798
  30. Miao Yu, D.P.Woodruff, N. Bovet, C.J. Satterley, K. Lovelock, Robert G. Jones, V. Dhanak, Structure investigation of Ag(111)-CH3 by X-ray standing waves: a case of thiol-induced substrate reconstruction J. Phys. Chem. B 110 (2006) 2164-2170
  31. Miao Yu, N. Bovet, Christopher J. Satterley, S. Bengió, Kevin R. J. Lovelock, P. K. Milligan, Robert G. Jones, D. P. Woodruff, V. Dhanak, The True Nature of an Archetypal Self-Assembly System: Mobile Au-thiolate Species on Au(111) Phys. Rev. Lett. 97 (2006) 166102-1-4 (Also selected to appear in Virtual Journal of Nanoscale Science & Technology, 14 (2006) issue 18)
  32. E. A. Kroger, F. Allegretti, M. J. Knight, M. Polcik, D. I. Sayago, D. P. Woodruff, V. R. Dhanak, Structural characterisation of ultra-thin VOx films on TiO2(110) Surf. Sci. 600 (2006) 4813-4824
  33. Miao Yu, D.P.Woodruff, Christopher J. Satterley, Robert G. Jones, V. R. Dhanak, Structural investigation of the interaction of molecular sulphur with Ag(111), J. Phys. Chem. C 111 (2007) 3152-3162
  34. Miao Yu, D.P.Woodruff, C. J. Satterley, Robert G. Jones, V. R. Dhanak, The structure of the pentylthiolate self-assembled monolayer on Ag(111) J. Phys. Chem. C 111 (2007) 10041-10048
  35. Miao Yu, H. Ascolani, G. Zampieri, D.P.Woodruff, C. J. Satterley, Robert G. Jones, V. R. Dhanak, The structure of atomic sulfur phases on Au(111) J. Phys. Chem. C 111 (2007) 10904-10914
  36. M. S. Kariapper, C. J. Fisher, D. P. Woodruff, A. S. Y. Chan, Robert G. Jones, Structure determination of PF3 adsorption on Cu(100) using X-ray standing waves, Surf. Sci. 602 (2008) 650-659
  37. Vlieg, S.M. Driver, P. Goedtkindt, P.J. Knight, W. Liu, J. Luedecke, K.A.R. Mitchell, V. Murashov, I.K. Robinson, S.A. de Vries, D.P. Woodruff, Structure determination of Cu(410)-O using X-ray diffraction and DFT calculations Surf. Sci 516 (2002) 16-32
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EXAFS/NEXAFS

  1. S P Harte, S Vinton, R Lindsay, K L Haring;kansson, C A Muryn, G Thornton, V R Dhanak, A W Robinson, N Binsted, D Norman and D A Fischer Effect of Multiple Scattering on the S K-edge EXAFS of Ni(110)-c(2x2)-S Surf. Sci 380 (1997) L463
  2. P. Finetti, S.J. Murray, J. Mercer, T.K. Johal, A.W. Robinson, V.R. Dhanak, S.P Harte, G. Thornton and R. McGrath, Bonding of potassium in the Ni(100)-(3x3)-(K+O) coadsorption system Surf. Rev. Lett, 4 (1997) 1341-1345 (1997).
  3. J.F. Walsh, H.S. Dhariwal, A. Gutierrez-Sosa, P. Finetti, C.A. Muryn, G. Thornton, N.B. Brookes, R.J. Oldman, Probing Molecular Orientation in Corrosion Inhibition via a NEXAFS Study of Benzotriazole and Related Molecules on Cu(100), Surf. Sci., 415, (1998) 423
  4. D. Collison, C.D. Garner, J. Grigg, C.M. McGrath, J.F.W. Mosselmans, E. Pidcock, M.D. Roper, J.M.W. Seddon, E. Sinn, P.A. Tasker, G. Thornton, J.F. Walsh and N.A. Young, X-Ray absorption fine structure study of the bound state electronic transitions at the vanadium K and L edges in low symmetry, molecular, vanadium-(iv) and -(v) complexes with oxyoxime and oxyoximate ligands J. Chem. Soc., Dalton Trans., (1998) 2199
  5. A.F. Lee, K. Wilson, R.M. Lambert, C.P. Hubbard, R.W. McCabe, R. Hurley and H.S. Gandhi, On the origin of SO2 promotion of propane oxidation over Pt/Al2O3 catalysts Journal of Catalysis 184 (1999) 491
  6. S.P. Harte, S.Vinton, T.M. Evans, A.P. Woodhead, C.A. Muryn, S.A. Haycock, P.L. Wincott, V.R. Dhanak, G. Thornton and C.E. Marsden, The initial stages of Cr and Ti growth on SiO2(0001) Surf. Sci. 424, (1998) 179
  7. A.P. Woodhead, S.P. Harte, S.A. Haycock, C.A. Muryn, P.L. Wincott, V.R. Dhanak and G. Thornton, Four-fold hollow site for S in a Ni(100) raft on NiO(100), Surf. Sci. 420, (1999) L138
  8. R. Lindsay, A. Gutierez-Sosa, G. Thornton, A. Ludviksson, S. Parker and C. T. Campbell, NEXAFS Study of CO Adsorption on ZnO(000-1)-O and ZnO(000-1)-O/Cu, Surf. Sci. 439 (1999) 131
  9. T. Evans, A.P. Woodhead, A. Gutierrez-Sosa, G. Thornton, T.J. Hall, A.A. Davis, N.A. Young, P.B. Wells, R.J. Oldman, O. Plashkevych, O. Vahtras, H. Agren and V. Carravetta, Orientation of 10,11-dihydrocinchonidine on Pt(111), Surf. Sci.436, (1999) L691
  10. A.Gutierrez-Sosa, J.F. Walsh, R. Lindsay, P.L. Wincott and G. Thornton, Carbonate Co-adsorption Geometry on TiO2(110)1x1-Na, Surf. Sci. 435, (1999) 538
  11. J.J. Cowell, A.K. Santra, R. Lindsay, A. Baraldi, A. Goldoni and R.M. Lambert Heterogeneous alkene epoxidation without the use of silver: the bonding and reactivity of styrene on Cu{110} Surface Science 437 (1999) 1
  12. S. Tomic, B. G. Searle, A. Wander, N. M. Harrison, A. Dent and J. Inglesfield The DL_EXCURV Package DL Technical Report DL-TR-2005-001 (2005)
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Scanning Probe Microscopy

  1. M.R. Castell, P.L. Wincott, N.G. Condon, C. Muggelberg, G. Thornton, S.L. Dudarev, A.P. Sutton and G.A.D. Briggs, Atomic-resolution STM of a system with strongly correlated electrons: the NiO (001) surface structure and defect sites Phys. Rev B55, (1997) 7859-7863
  2. N.G. Condon, F.M. Leibsle, T. Parker, A.R. Lennie, D.J. Vaughan and G. Thornton, Biphase Ordering on Fe3O4(111), Phys. Rev B55, (1997) 15885-15894
  3. F.M. Leibsle, P.W. Murray, N.G. Condon and G. Thornton, Scanning tunneling microscopy studies of reactions on metal surfaces and model oxide supports, J. Phys D30, (1997) 741-756
  4. ,P.W. Murray, J. Shen, N.G. Condon, S.J. Pang and G. Thornton, STM study of Pd growth on TiO2(100)1x3 Surf. Sci 380, (1997) L455-L458
  5. M.R. Castell, S.L. Dudarev, P.L. Wincott, N.G. Condon, C. Muggelberg, G. Thornton, D. Nguyen Manh, A.P. Sutton and G. A. D. Briggs, Atomic Resolution STM of the NiO (001) surface structure and defect sites: c(2x2) patterning and effects of covalent bonding Surf. Rev. and Lett 4, (1997) 1003-1008
  6. U. Becker, A.W. Munz, A.R. Lennie, D.J. Vaughan and G. Thornton, The atomic and electronic structure of the (001) surface of monoclinic pyrrhotite (Fe7S8) as studied by using STM, LEED, and quantum mechanical calculations Surf. Sci 389, (1997) 66-87
  7. A. Wander, J. Harrison and D. A. King Extracting Adsorbate Diffusion Dynamics from an STM Experiment: A Monte Carlo Study of Flicker Noise Surf. Sci 397 (1998) 406
  8. ,P.W. Murray, I.M. Brookes, S.A. Haycock and G. Thornton, Nanoscale templating of one dimensional surface molecular structures Phys. Rev. Lett. 80, (1998) 988-990
  9. N.G. Condon, F.M. Leibsle, A.R. Lennie, P.W. Murray, T. M. Parker, D.J. Vaughan and G. Thornton Scanning Tunneling Microscopy Studies of alpha-Fe2O3(0001) , Surf. Sci 397, (1998) 278-287
  10. C.L. Pang, S.A. Haycock, H. Raza, P.W. Murray, G. Thornton, O. Gulseren, R. James and D.W. Bullett Added Row Model of TiO2(110) 1 x 2, Phys. Rev. B58, (1998) 1586-1589
  11. T.M. Parker, N.G. Condon, R. Lindsay, F.M. Leibsle and G. Thornton Imaging the polar (000-1) and non-polar (10-10) surfaces of ZnO with STM, , Surf. Sci 415, (1998) L1046-L1050
  12. D J Spence and SP Tear STM studies of the Ge(111)4x4-Ag reconstruction Appl. Phys. A 67 (1998) 1
  13. J. Li, W.-D. Schneider, R. Berndt, O.R. Bryant and S. Crampin, Surface state lifetime measured by scanning tunneling spectroscopy Phys. Rev. Lett 81 (1998) 4464
  14. DJ Spence and SP Tear STM studies of submonolayer coverages of Ag on Ge(111) Surface Science 393 (1998) 91
  15. A.W. Stephenson, C.J. Baddeley, M.S. Tikhov and R.M. Lambert Nucleation and Growth of Catalytically Active Pd Islands on Au (111)- 22x root 3 Studied by Scanning Tunnelling Microscopy Surface Sci 398 (1998) 172
  16. S.M.Driver and D.P.Woodruff, Nitrogen-induced pseudo-(100) reconstruction of the Cu(111) surface identified by STM Surf.Sci. 442 (1999) 1
  17. H. Raza, C.L. Pang, S.A. Haycock and G. Thornton, Non-contact atomic force microscopy imaging of TiO2(100) surfaces Applied Surf. Sci 140, (1999) 271-275
  18. H.Raza, C.L. Pang, S.A. Haycock and G. Thornton, Evidence of discrete bond breaking steps in the 1x1 to 1x3 phase transition of TiO2(100), Phys. Rev. Lett. 82, (1999) 5265-5268
  19. T. Parker, P. Wincott, A. Munz, T. Bertrams, G. Thornton, S.C. Parker, P.M. Oliver, R. Dixon, F.H. Jones, T. Fishlock and R.G. Egdell, Nanofacet structures on the (110) surface of a perovskite material: STM studies and atomistic simulation of the (2x3) reconstruction of Na2/3WO3(110), Surf. Sci. 24, (1999) 117-126
  20. C.L. Pang, S.A. Haycock, H. Raza, G. Thornton, O. Gulseren, R. James and D.W. Bullett, Comment on High resolution scanning tunnelling microscopy of the rutile TiO2(110) surface by R. E. Tanner, M. R. Castell, G. A. D. Briggs [Surf. Sci. 412/413 (1998) 672]; Surf. Sci. 437, (1999) 261-262
  21. R.A. Fellows, A.R. Lennie, A.W. Munz, D.J. Vaughan and G. Thornton, Structures of FeTiO3(0001) surfaces observed by scanning tunneling microscopy American Mineralogist 84, (1999) 1384-1391
  22. D. P.C. Bird, C.M.C de Castilho and R.M. Lambert Catalyst genesis studied by atomic force microscopy Surf. Sci. 449 (2000) L221.
  23. A.Richter, R. Ries, R. Smith, M. Henkel and B. Wolf Nanoindentation of diamond, graphite and fullerene films Diamond and related Materials 9(2) (2000) 170
  24. ,R.A. Fellows, A.R. Lennie, H. Raza, C.L. Pang, G. Thornton and D.J. Vaughan, Fe3O4(111) formation on a reduced Fe2O3(11-23) susbstrate: A low energy electron diffraction and scanning tunneling microscopy study Surf. Sci 445, (2000) 11-17
  25. C.L. Pang, H. Raza, S.A. Haycock and G. Thornton Imaging reconstructed TiO2 surfaces with non contact atomic force microscopy, Appl. Surf. Sci 157, (2000) 233
  26. A, F. Lee, K. Wilson and R.M. Lambert Structure and stability of the platinum/aluminium interface: alloying and vacancy formation on Pt{111} Al Surface Sci. 446 (2000) 145.
  27. C.L. Pang, H. Raza, S.A. Haycock and G. Thornton, Growth of Cu and Pd on a-Al2O3(0001), Surf. Sci. Lett. in press
  28. S.M.Driver and D.P.Woodruff, Scanning Tunnelling Microscopy Study of the Interaction of Dimethyl disulphide with Cu(111), Surf.Sci. 457 (2000) 11-23
  29. S.M.Driver and D.P.Woodruff, Adsorption structures of 1-octanethiol on Cu(111) studied by scanning tunnelling microscopy, Langmuir, 16 (2000) 6693-6700
  30. S.M.Driver and D.P.Woodruff, A new pseudo-(100)-S reconstruction of Cu(111) observed by scanning tunnelling microscopy Surf.Sci 479 (2001) 1-10
  31. S.M.Driver and D.P.Woodruff, Methanethiolate structural phases on Cu(100) and Cu(410) Surf.Sci. 488 (2001) 207-218
  32. S.M.Driver and D.P.Woodruff Nitrogen adsorption structures on Cu(100) and the role of a symmetry-lowering surface reconstruction in the c(2x2)-N phase Surf.Sci 492 (2001) 11-26
  33. S.M. Driver and D.P. Woodruff, Nitrogen-induced nanometre-scale faceting of Cu(410) Surf. Sci. 560 (2004) 35-44
  34. Miao Yu, S.M. Driver and D.P. Woodruff, Scanning tunnelling microscopy investigation of the structure of methanethiolate on Ag(111) Langmuir 21 (2005) 7285-7291
  35. G. Kyriakou, F.J. Williams, M.S. Tikhov, A. Wander, and R.M. Lambert Structure and dynamics of gold atomic chains grown on Cu(110): experiment and theory Phys Rev B72 121408 (2005)
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Vibrational Spectroscopy

  1. O, S. Crook, H. Dhariwal and G. Thornton HREELS study of the interaction of formic acid with ZnO(10-10) and ZnO(000-1), Surf. Sci 382, (1997) 19-25
  2. H M Tutuncu, S J Jenkins and G P Srivastava, Vibrational properties of Ge- and Sb-adsorbed Si(001) surafces Phys Rev B58 (1998) 10754
  3. H M Tutuncu and G P Srivastava, Vibrational properties of ZnSe(110) surface Surf Sci 404 (1998) 649
  4. H M Tutuncu, S J Jenkins and G P Srivastava, A study of atomic vibrations on Si(001)(2X1)-Sb, Surf Sci 404 (1998) 42
  5. H M Tutuncu, M Cakmak and G P Srivastava, Structural, electronic and vibrational properties of the InSb(110) surface, Appl Surf Sci 123 (1998) 146-50.
  6. H M Tutuncu, S J Jenkins and G P Srivastava, A study of atomic vibrations on Si(001)(2X1)-Ge, Appl Surf Sci 123 (1998) 151
  7. O, G. Thornton, S. Crook and Z. Chang A HREELS study of the effect of Cu on the interaction of HCOOH with ZnO(000-1) Surf. Sci 415, (1998) 122-130
  8. H M Tutuncu, S J Jenkins and G P Srivastava, Atomic geometry, electronic structure and vibrational properties of the Ge(001)(2X1) surface Phys Rev B 57 (1998) 4649
  9. H M Tutuncu and G P Srivastava, Calculation of phonon dispersion on the ZnSe(110) surface, Phys Rev B 57 (1998) 3791
  10. H M Tutuncu and G P Srivastava, Atomic geometry, electronic structure and vibrational properties of the AlSb(110) and GaSb(110) surfaces, Phys Rev B 59 (1999) 4925
  11. M Tutuncu and G P Srivastava, Electronic and vibrational properties of the GaSb(110) surface, Surf Sci 433-435 (1999) 357
  12. H M Tutuncu, S C A Gay and G P Srivastava, Surface phonons on Si(001)-As(2X1), Physica B 263-264 (1999) 424
  13. C J Ennis, S A Morton, L Sun, S P Tear, & E M McCash Silane adsorption on Pd(100) - a low temperature RAIRS study Chem. Phys. Lett. 304 (1999) 217
  14. H M Tutuncu and G P Srivastava, Atomic geometry, electronic states and vibrational properties of the AlAs(110) surface, Surf Sci in press
  15. Z. Chang and G. Thornton, Reactivity of thin film TiO2(110), Surf. Sci. in press
  16. Z. Chang and G. Thornton, Effect of Pd on the interaction of formic acid with TiO2(110), Surf. Sci. in press.
  17. H M Tutuncu, S C A Gay and G P Srivastava, Phonon dynamics of Si(001)/Bi(2X1), Surf Sci (in press)
  18. H M Tutuncu, R Miotto and G P Srivastava, Phonons on II-VI(110) surfaces, Phys Rev B 62 (2000) 15797
  19. H M Tutuncu and G P Srivastava, Electronic and vibrational properties of the As:InP(110) and Sb:InP(110) surfaces, Phys Rev B 65 (2002) 035319
  20. H M Tutuncu, R Miotto, G P Srivastava and J S Tse, Phonons on GaN(110), Appl Phys Lett 80 (2002) 3322
  21. H M Tutuncu, G P Srivastava and J S Tse, A study of structural and dynamical properties of a manolayer of GaAs on Si(110), Phys Rev B 66 (2002) 195305
  22. S. Thachepan, H. Okuyama, T. Aruga, M. Nishijima, T. Ando, S Bagci, H M Tutuncu and G P Srivastava, Phys Rev B 68 (2003) 033310
  23. S Ugur, H M Tutuncu, G P Srivastava and I Akgun, First-principles study of surface phonons on the AlN(110) surface, Surf Sci 966 (2004) 904
  24. H M Tutuncu, S Bagci and G P Srivastava, Structural, electronic and dynamical properties of the C(001)-(2x1) surface, Phys Rev B 70 (2004) 195
  25. H M Tutuncu, S Bagci, G P Srivastava, A T Albudak and G Ugur, Structural and dynamical properties of the zinc-blende GaN, AlN, BN and their (110) surfaces, Phys Rev B 71 ((2005) 195309
  26. H M Tutuncu, S Duman, S Bagci and G P Srivastava, Investigations of atomic vibrations on the alpha-Sn(001)(2x1) surface by a linear response scheme and an adiabatic bond-charge model, Phys Rev B 72( (2005) 085327
  27. H M Tutuncu and G P Srivastava, Phonon pectrum and density of states on GaAs(001)-beta_2(2x4), Phys. Rev. B 76( (2007) 085345
  28. H M Tutuncu and G P Srivastava,Theoretical studies of electronic states and phonon modes on the TiC(001)(1x1) surface, Surf Sci 601( (2007) 4025
  29. S Bagci, H M Tutuncu and G P Srivastava, Ab initio} calculations of structural, electronic and dynamical properties of BeSe(110) surface, Surf Sci 601 ((2007) 4087
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First Principles Simulation: CRYSTAL

  1. WC Mackrodt, EA Simson, NM Harrison An ab initio Hartree-Fock study of the electron-excess gap states inoxygen-deficient rutile TiO2 Surf. Sci. 384 (1997)192
  2. Furio Cora, Atul Patel, Nicholas M. Harrison, Carla Roetti, C. Richard A. Catlow An ab initio Hartree-Fock study of alpha-MoO3 J. Mater. Chem. 7 (1997) 959
  3. NM Harrison Electronic Structure Methods C.R.A. Catlow (Eds), Computer Modelling in Inorganic Crystallography, Academic Press, (1997)
  4. NM Harrison, BG Searle, EA Seddon An Ab Initio Study of the Magnetic Coupling in Bi-metallic Cr{III} Cyanides Chem. Phys. Lett. 266 (1997) 501
  5. N M Harrison, V R Saunders, R Dovesi, W C Mackrodt Transition Metal Materials: A First Principles Approach to the Electronic Structure of the Insulating Phase The Metal-Non Metal Transition in Macroscopic and Microscopic Systems Phil. Trans. A 356 (1997) 75 P.P. Edwards, CNR Rao, RL Johnston, D.P. Tunstall (Eds),.
  6. C. Rehbien, F. Michel, N. M. Harrison and A. Wander An ab initio Total Energy Study of the alpha-Chromia (0001) and (01-12) Surfaces Surf. Rev. Letts 5 (1998) 337
  7. R Lindsay, PL Wincott, G Thornton, NM Harrison The Electronic Structure of Si(100)2x1-Cl: reinterpreting ARP measurements Surf. Sci. 398 (1998) 301
  8. AS Alexandrov, NM Harrison, CNR Rao, JN Murrell, RL Johnston, DE Logan Transition metal materials: a first principles approach to the electronic structure of the insulating phase - Discussion Phil. Trans. Roy. Soc. 356 (1998) p87
  9. Philip J. D. Lindan, Joseph Muscat, Simon Bates, Nicholas M. Harrison, Mike Gillan The Ab Initio Simulation of Molecular Processes at Oxide Surfaces J. Chem. Soc. Faraday Trans. 106 (1998)135
  10. Muscat, N. M. Harrison, G. Thornton First-principles study of potassium adsorption on TiO2 surfaces Phys. rev. B 59 (1999)15457
  11. K Doll, NM Harrison, VR Saunders A density functional study of lithium bulk and surfaces J. Phys.: Condensed Matter 11 (1999) 5007
  12. N. M. Harrison, X. G. Wang, J. Muscat and M. Scheffler The influence of soft vibrational modes on our understanding of oxide surface structure Faraday Discussions 114 (1999) 305 The Royal Society of Chemistry
  13. J. Muscat, NM Harrison, G Thornton Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2(100) surface Phys. Rev. B59 (1999)2320
  14. J. Muscat, N.M. Harrison, The physical and electronic structure of the rutile (001) surface, surface Science446 (2000) 119
  15. K. Doll, N. M. Harrison Chlorine adsorption on the Cu(111) surface Chem. Phys. Letters 317 (2000) 282
  16. A. Wander, and N.M. Harrison An ab-initio study of ZnO(11-20) Surface Science 468 L851 (2000)
  17. A. Wander, B.G. Searle, and N.M. Harrison An ab initio study of alpha-Al2O3(0001): the effects of exchange and correlation functionals Surface Science 458 25 (2000)
  18. A. Wander, and N.M. Harrison An ab initio study of ZnO(10-10) Surface Science 457 L342 (2000)
  19. A. Wander and N.M. Harrison
  20. K. Doll, N.M. Harrison Theoretical study of chlorine adsorption on the Ag(111) surface, Phys. Rev. B 63 1098 (2001) The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(000-1) Journal of Chemical Physics 115 2312 (2001)
  21. J. Muscat, A. Wander and N.M. Harrison
  22. N.M. Harrison First principles simulation of surfaces and interfaces Comput. Phys. Comm. 137 59 (2001) On the prediction of band gaps from hybrid functional theory Chemical Physics Letters 342 397 (2001)
  23. A. Wander and N.M. Harrison An ab initio study of hydrogen adsorption on ZnO(10-10) Journal of Physical Chemistry B105 6191 (2001)
  24. J.R.B. Gomes, I.D.R. Moreira, P. Reinhardt, A. Wander, B.G. Searle, N.M. Harrison and F. Illas The structural relaxation of the alpha-Al2O3(0001) - an investigation of potential errors Chemical Physics Letters 341 412 (2001) P.J.D. Lindan and N.M. Harrison The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction Surf. Sci. 479 L375 (2001)
  25. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T.S. Turner, G. Thornton, and N.M. Harrison Stability of polar oxide surfaces Physical Review Letters 86 3811 (2001)
  26. J.R.B. Gomes, F. Illas, N.C. Hernandez, J.F. Sanz, A. Wander and N.M. Harrison Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) Journal of Chemical Physics 116 (2002) 1684
  27. D. Dominguez-Ariza, C. Sousa N.M. Harrison et al Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001) Surf. Sci.522 185 (2003)
  28. A. Wander, I.J. Bush and NM Harrison Stability of rocksalt polar surface: An ab initio study of MgO(111) and NiO(111) Physical Review B68 art no 233405 (2003)
  29. The structure of highly defective ZnO (10-10) Surface Science 529 L281 2003
  30. R. Lindsay, E. Michelangeli, B.G. Daniels et al Surface to bulk charge transfer at an alkali metal/metal oxide interface Surf. Sci. 547 859 (2003)
  31. C.L. Bailey, A. Wander, B.G.Searle and N.M. Harrison Implementation of Nudged Elastic Band in CRYSTAL DL Technical Report DL-TR-2005-003 (2005)
  32. A. Wander, B. G. Searle, C. L. Bailey and N. M. Harrison The Composition and Structure of the alpha-AlF3(0001) Surface J. Phys. Chem. B 109 (2005) 22935
  33. A. Wander, C. L. Bailey, B. G. Searle, S. Mukhopadhyay and N. M. Harrison Identification of Possible Lewis Acid Sites on the beta-AlF3(100) Surface; An ab initio Total Energy Study. Phys. Chem. Chem. Phys. 7 (2005) 3989
  34. S. Tomic, B. Montanari and N.M. Harrison, The group III-Vs semiconductor energy gaps predicted by B3LYP hybrid functional, Physica E, 40, (2008) 2125
  35. R. Lindsay, A. Wander, A. Ernst et al Revisiting the surface structure of TiO2(110): A quantitative low-energy electron diffraction study Phys. Rev. Lett. 94 (2005)
  36. I.D. Gay and N.M. Harrison A density functional study of water and methanol chemisorption on MgO(110) Surf. Sci. 591 13 (2005)
  37. A. Wander, C.L. Bailey, S. Mukhopadhyay et al Ab initio studies of aluminium fluoride surfaces J. Mater. chem. 16 1906 (2006)
  38. J. Scaranto, G. Mallia, S. Giorgianni et al A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface Surf. Sci. 600 305 (2006)
  39. J.K. Murthy, U. Gross, S. Rudiger et al Aluminum chloride as a solid is not a strong Lewis acid J. Phys. Chem. B 110 8314 (2006)
  40. C.L. Bailey, A. Wander, S. Mukhopadhyay et al Adsorption of HF and HCl on the beta-AlF3 (100) surface Phys. Chem. Chem. Phys. 10 2918 (2008)
  41. M. Habgood and N.M. Harrison An ab initio study of oxygen adsorption on tin dioxide Surf. Sci. 602 1072 (2008)
  42. A. Wander, C.L. Bailey, S. Mukhopadhyay et al Steps, microfacets, and crystal morphology: An ab initio study of beta-AlF3 surfaces J. Phys. Chem. C 112 6515 (2008)
  43. C.L. Bailey, A. Wander, S. Mukhopadhyay et al Characterization of Lewis acid sites on the (100) surface of beta-AlF3: Ab initio calculations of NH3 adsorption J. Chem. Phys. 128 (2008)
  44. C.L. Bailey, S. Mukhopadhyay, A. Wander et al Structure and Stability of alpha-AlF3 Surfaces J. Phys. Chem. C 113 4976 (2009)
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First Principles Simulation: Plane Waves

  1. P Srivastava, Semiconductor surface reconstruction Reports on Progress in Physics 60 (1997) 561
  2. S C A Gay, S J Jenkins and G P Srivastava, Comparative ab initio pseudopotential studies of (2X1) group V overlayers on Si(001), J Phys Condens Matter 10 (1998) 7751
  3. M Cakmak and G P Srivastava, Adsorption and desorption of S on and off Si(001) studied by ab initio density functional theory, J Appl Phys 84 (1998) 6070
  4. Annett, JF First Principles Calculations of Surface Step Eneries and Interactions in: Frontiers in Materials Modelling and Design, (1998) Ed. V Kumar, S. Sengupta and B. Raj. (Springer-Verlag, Belin)
  5. S C A Gay, S J Jenkins and G P Srivastava, Ab initio density functional calculations for Si(001)/Bi(1ML)-(2X1),Surf Sci 404 (1998) 641
  6. S J Jenkins, G P Srivastava, R Dixon and C F McConville, Ab initio calculation of geometry and bonding for overlaid and inlaid models of Si(001)/Sb(0.25ML)-c(4X4), Surf Sci 404 (1998) 645
  7. M Cakmak and G P Srivastava, An ab initio study of atomic geometry, electronic states and bonding for H2S-adsorption on III-V(110)-(1X1)surfaces, Phys Rev B 57 (1998) 4486-92
  8. Z Ikonic, G P Srivastava and J C Inkson, Electronic structure calculations of self-organized PbS-Bi2S3-(Ag2S)(113) twinning superlattices, Phys Rev B 57 (1998) 4557-65
  9. D Casagrande, G P Srivastava and A C Ferraz, Theoretical calculations for Si(001)-(2X1)Cl, Surf Sci 404 (1998) 653
  10. M Cakmak and G P Srivastava, Theoretical study of the GaAs(110)-H2S surface, Surf Sci 404 (1998) 658
  11. S J Jenkins and G P Srivastava, Thermodynamic evidence for surfactant behaviour of Sb in the growth of Ge on Si(001), Surf Sci 398 (1998) L308
  12. S J Jenkins and G P Srivastava, Structure and energetics of segregated and non-segregated Ge(001)/Si(2X1), Phys Rev B57 (1998) 8794
  13. R J Dixon, C F McConville, S J Jenkins and G P Srivastava, Structure and stability of the Si(001)c(4X4)-Sb surface, Phys Rev B 57 (1998) R12701
  14. R Miotto, G P Srivastava and A C Ferraz, Dissociative adsorption of NH3 on Si(001)-(2X1), Phys Rev B 58 (1998) 7944
  15. I.D. White, R.W. Godby, M.M. Rieger and R.J. Needs, Dynamic image potential at an Al(111) surface Phys. Rev. Lett 80 (1998) 4265
  16. S J Jenkins and G P Srivastava, Atomic structure of a monolayer of Ge on Si(001)(2X1) Surf Rev Lett 5 (1998) 97
  17. G P Srivastava and S J Jenkins, Atomic structure of the GaAs(001)-beta (2X4) surface, Surf Rev Lett 5 (1998) 219
  18. S J Jenkins and G P Srivastava, Structural studies of Si(001)/Sb(0.25 ML)-c(4X4), Appl Surf Sci 123 (1998) 48
  19. M Cakmak and G P Srivastava, An ab initio calculation of the adsorption of H2S onto InP(110)-(1X1) surface, Appl Surf Sci 123 (1998) 52
  20. R Miotto, G P Srivastava and A C Ferraz, First-principles pseudopotential study of GaN and BN(110) surfaces, Surf Sci 426 (1999) 75
  21. H M Tutuncu and G P Srivastava, Surface dynamics of AlSb(110) and GaP(110), Physica B 263-264 (1999) 400
  22. C Ferraz and G P Srivastava, Passivation of InP(001) by sulfur, Appl Surf Sci 142 (1999) 23
  23. S C A Gay and G P Srivastava, Pseudopotential Studies of co-adsorption of group V elements and Ge on Si(001) surfaces, Surf Sci 443 (1999) 253
  24. R Miotto, A C Ferraz and G P Srivastava, Role of generalized-gradient approximation in structural and electronic properties of beta-GaN and GaAs, Phys Rev B 59 (1999) 3008
  25. H M Tutuncu, S J Jenkins and G P Srivastava, Characterisation of the Ge(001)/Si-(2X1) Surface Using Lattice Dynamics, Phys Rev B 60 (1999) 10648
  26. R Miotto, A C Ferraz and G P Srivastava, The role of generalized gradient approximation in structural and electronic properties of bulk and surface of beta-GaN and GaAs, Surf Sci 433-435 (1999) 377
  27. M Cakmak and G P Srivastava, Ab initio study of the adsorption of H2S onto the Si(001) surface, Surf Sci 433-435 (1999) 420
  28. S C A Gay and G P Srivastava, Ab initio pseudopotential calculations for electronic and geometric structure of mixed Si-Ge dimers on the Si(001)-(1X2) and Si(001)-(2X4) surfaces, Surf Sci 433-435 (1999) 909
  29. S C A Gay and G P Srivastava, Dimer length variation for different reconstructions of Si, Ge and mixed Si--Ge dimers on Si(001)and Ge(001) substrates, Phys Rev B 60 (1999) 1488
  30. M Cakmak and G P Srivastava, Adsorption of partially and fully dissociated H2S molecule on the Si(001) and Ge(001) surfaces, Phys Rev B 60 (1999) 5497
  31. R Miotto, G P Srivastava and A C Ferraz, Structure of Zn adsorption on GaAs(001)-(2X4), Appl Phys Lett (in press).
  32. R Miotto, G P Srivastava and A C Ferraz, III--N(110) Surface Relaxation and its Dependence on the Chemical Bonding, Solid State Commun (in press)
  33. R Miotto, G P Srivastava and A C Ferraz, Effects of gradient and non-linear core corrections on structural and electronic properties of GaN bulk and (001) surfaces, Physica B (in press)
  34. M Cakmak, S C A Gay and G P Srivastava, Structure and energetics of segregated and nonsegregated H:Ge(001)/Si and Cl:Ge(001)/Si, Surf Sci (in press).
  35. S C A Gay, M Cakmak and G P Srivastava, Comparative study of Bi overlayers on III-Sb(110(1X1) surfaces, Surf Sci (in press).
  36. R Miotto, A C Ferraz and G P Srivastava, Dissociative adsorption of NF3 on Si(001)-(2X1) Surf Sci (in press).
  37. G P Srivastava, Theoretical modelling of semiconductor surfaces and interfaces, Vacuum (in press)
  38. M Cakmak and G P Srivastava, Dissociative adsorption of Si2H6 on the Si(001) surface, Phys Rev B 61 (2000) 10216
  39. S C A Gay and G P Srivastava, Ab Initio Investigation Of Bi Covered GaSb(110) Surfaces, Phys Rev B 61 (2000) 2688
  40. G. Kyriakou, F.J. Williams, M.S. Tikhov, A. Wander, and R.M. Lambert Structure and dynamics of gold atomic chains grown on Cu(110): experiment and theory Phys Rev B72 121408 (2005)
  41. D.P.Woodruff and J.Robinson Sb-induced surface stacking faults at Ag(111) and Cu(111) surfaces: Density-functional theory results J.Phys.:Condens.Matter 12 (2000) 7699-7704
  42. J.Robinson and D.P.Woodruff The local adsorption geometry of CH3 and NH3 on Cu(111): a density-functional theory study Surf.Sci. 498 (2002) 203-211
  43. D.P.Woodruff and J.Robinson, Some structural issues in surface alloys and alloy surfaces: rumpling, stacking faults and disorder Appl.Surf.Sci. 219 (2003) 1-10
  44. J.Robinson and D.P.Woodruff, The structure and bonding of carbonate on Ag(110): a density-functional theory study Surf. Sci. 556 (2004) 193-202
  45. M.J. Harrison, D.P.Woodruff and J.Robinson, Surface alloys, surface rumpling and surface stress Surf. Sci. 572 (2004) 309-317
  46. M.J. Knight, J. Robinson and D.P. Woodruff, Density functional theory analysis of the Ni(110)c(2x2)-CN surface phase, Surf. Sci. 580 (2005) 145-152
  47. M.J. Harrison, D.P.Woodruff and J.Robinson, Alloying-induced surface stress change in Cu(100)c(2x2)-Mn Phys. Rev. B 72 (2005) 113408-1-3 (Also selected to appear in Virtual Journal of Nanoscale Science & Technology, 12 (2005) issue 13)
  48. M.J. Harrison, D.P. Woodruff and J. Robinson, Density functional theory investigation of CN on Cu(111) and Ni(111) Surf. Sci. 600 (2006) 340-347
  49. M. J. Harrison, D. P. Woodruff and J. Robinson, Density Functional Theory Investigation of the Structure of SO2 and SO3 on Cu(111) and Ni(111) Surf. Sci. 600 (2006) 1827-1836
  50. M.J. Harrison, D.P. Woodruff, J. Robinson, D. Sander, W. Pan, J. Kirschner, Adsorbate-induced surface reconstruction and surface stress changes in Cu(100)/O: experiment and theory Phys. Rev. B 74 (2006) 165402-1-7 (Also selected to appear in Virtual Journal of Nanoscale Science & Technology, 14 (2006) issue 16)
  51. M.J. Harrison, D.P. Woodruff, J. Robinson, Density functional theory calculations of adsorption-induced surface stress changes, Surf. Sci. 602 (2008) 226-234
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NanoStructures and Nanotechnology

  1. H. Ness and A.J. Fisher. Electron transport in molecular wires mediated via polarons and solitons: coherent electron-phonon interaction. Electronic correlations---from meso- to nano-physics (Proceedings of Moriond Workshop XXXVI). Ed. Th. Martin et al, EDP Sciences, France. 23 (2001)
  2. H.Ness and A.J. Fisher Mechanisms for electron transport in atomic-scale one-dimensional wires: soliton and polaron effects. Europhys. Lett. 57 885-891 (2002); see also cond-mat/0201276
  3. H. Ness and A.J. Fisher Coherent electron injection and transport in molecular wires: inelastic tunneling and electron-phonon interactions. Chemical Physics 281 279-292 (2002)
  4. S. Tomic, E.P. O'Reilly, P.J. Klar, H. Grüning, W. Heimbrodt, W.M. Chen and I.A. Buyanova, The influence of conduction-band nonparabolicity on electron confinement and effective mass in Ga(N,As)/GaAs quantum wells, Physical Review B, 69, (2004) 245305
  5. S. Tomic, E.P. O'Reilly, Influence of confinement energy and band-anti-crossing effect on the electron effective mass in GaInNAs quantum wells, Physical Review B, 71, (2005) 233301
  6. S. Tomic, P. Howe, N.M. Harrison, and T.S. Jones, Theoretical analysis of strain and strain-decay in InAs/GaAs(001) multilayer quantum dot growth, Journal of Applied Phyisics, 99, (2006) 093522
  7. S. Tomic, Electronic structure of InGaAsN/GaAs(N) quantum dots by 10-band kp theory, Physical Review B, 73, (2006) 125348
  8. S. Tomic, A.G. Sunderland, and I.J. Bush, Parallel multi-band kp code for electronic structure of zinc-blend semiconductor quantum dots, Journal of Materials Chemistry, 16, (2006) 1963-1972 (Special Issue)
  9. S. Tomic, Optical properties of dilute nitrogen GaInNAs quantum dots, Applied Physics Letters, 90, (2007) 121115
  10. S. Tomic, T.S. Jones, N.M. Harrison, Absorption Characteristics of a Quantum Dot Array Induced Intermediate Band: Implications for Solar Cell Design, Applied Physics Letters 93, (2008) 263105
  11. N. Vukmirovic and S. Tomic, Plane wave methodology for single quantum dot electronic structure calculations, Journal of Applied Physics, 103, (2008) 103718
  12. S. Tomic, N.M. Harrison, T.S. Jones, Electronic structure of QD arrays: Application to intermediate-band solar cells, Optical and Quantum Electronics, 40, (2008) 313
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LEED

  1. R.A.Fellows, A. R. Lennie, D.J. Vaughan and G. Thornton, A LEED study of the FeTiO3(0001) surface following annealing in O2 partial pressures, Surf. Sci. 383, (1997) 50-56
  2. E.A.Soares, V.B.Nascimento, V.E.de Carvalho, C.M.C. de Castillo, A.V. de Carvalho, R.Toomes and D.P.Woodruff, 'Structure determination of Ag(111) by low energy electron diffraction' Surf.Sci. 419 (1999) 89
  3. E.A.Soares, C.Bitencourt, V.B.Nascimento,V.E. de Carvalho, C.M.C. de Castilho, C.F.McConville, A.V. de Carvalho and D.P. Woodruff, Structure Determination of Ag(111)(sqrt3xsqrt3)R30-Sb by Low Energy Electron Diffraction, EPhys.Rev.B 61 (2000) 13983-13987
  4. A. Wander A new modular low energy electron diffraction package - DL_LEED Computer Physics Communications 137 4 (2001)
  5. P.D. Quinn, C. Bittencourt, D. P. Woodruff, Tensor LEED analysis of the Ni(111)(3x3)R30-Pb surface EPhys.Rev.B 65 (2002) 233404
  6. C.Bittencourt, E.A.Soares and D.P.Woodruff, Low energy electron diffraction structure determination of the Ni(110)c(2x2)-CN surface phase ESurf. Sci. 526 (2003) 33-43
  7. E.A. Soares, C. Bittencourt, E. L. Lopes, V. E. de Carvalho and D.P.Woodruff LEED structure determination of the Ni(111)(sqrt3xsqrt3)R30-Sn surface ESurf. Sci. 550 (2004) 127-132
  8. R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton and N.M. Harrison Revisiting the surface structure of TiO2(110): A quantitative low energy electron diffraction study Physical Review Letters 94 (2005) 246102
  9. R. Lindsay, S. Tomic, A. Wander, M. Garcia-Mendez, and G. Thornton, A low energy electron diffraction study of TiO2(110)(2x1)-[HCOO], Journal of Physical Chemistry C, 112, (2008) 14154
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Reflection Anisotropy Spectroscopy

  1. D.S. Martin, O. Zeybek, B. Sheridan, S.D. Barrett, P. Weightman, J.E. Inglesfield and S. Crampin Reflection anisotropy and surface electronic structure of W(110) J. Phys.: Condensed Matter 13 L607 (2001)
  2. H.L. Messiha, C.I. Smith, N.S. Scrutton and P. Weightman Evidence for protein conformational change at a Au(110)/protein interface. Euro. Phys. Lett. 83, (2008) 1-5
  3. T. Farrell, P. Harrison, C.I. Smith, D.S. Martin and P. Weightman Azimuthal dependent reflection anisotropy spectroscopy of Ag(110) near the plasmon resonance energy Appl. Phys. Lett. 93, (2008) 191102
  4. C.I. Smith, A. Bowfield, M.C. Cuquerella, C.P. Mansley, T. Farrell, P. Harrison, D.S. Martin, D.G. Fernig, C. Edwards, J.E. Butler, R.J. Hammers, B. Sun, X. Wang and P. Weightman Detection of DNA hybridisation on a functionalised diamond surface using reflection anisotropy spectroscopy Euro. Phys. Lett. 85, (2009) 18006
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Other Techniques

  1. J.J.M. Michiels, J.E. Inglesfield, C.J. Noble, V.M. Burke and P.G. Burke, Atomic theory of electron energy loss from transition metal oxides, Phys. Rev. Letts 78 (1997) 2851
  2. J.J.M. Michiels, J.E. Inglesfield, C.J. Noble, V.M. Burke and P.G. Burke, Spin and symmetry in low-energy electron energy-loss spectroscopy of transition metal oxides J. Phys.: Condensed Matter 9 (1997) L543
  3. S. Clarke, J.E. Inglesfield, M. Nekovee and P.K. de Boer, Surface screening charge and effective charge, Phys. Rev. Letts 80 (1998) 3571
  4. S. Clarke, M. Nekovee, P.K. de Boer and J.E. Inglesfield, The effect of electric fields on Ag(001) c(2X2)-Xe J. Phys.: Condensed Matter 10 (1998) 7777
  5. F. Schedin, L. Hewitt, P. Morrall, V.N. Petrov, G. Thornton, S. Case, M.F. Thomas and V.M. Uzdin, In-plane magnetization of an ultrathin film of Fe3O4(111) grown epitaxially on Pt(111), Phys. Rev. B58, (1998) R11861
  6. Martin A.M., and Annett J.F Self-Consistent Interface Properties of D and S-Wave Superconductors Phys Rev B57 (1998) 8709
  7. P.J.Knight, R.Toomes, S.M.Driver and D.P.Woodruff, 'Oxidation of the Cu(100)c(2x2)-Mn surface: epitaxial manganese oxide' Surf.Sci 418 (1998) 521
  8. A. Richter, R. Smith and R. Ries Growth of biological thin films Phys. Stat Solidi (a) 176 (1999) 953
  9. S.M.Driver, J.Ludecke, G.J.Jackson and D.P.Woodruff, 'Initial stages of oxidation of Mg(0001) and the role of coadsorbed alkali metals' J.Electr.Spectros.Rel.Phenom. 98-99 (1999) 235
  10. M.A. Foad, R. Webb, R. Smith, J. Matsuo, A. AlBayat, T. ShengWang, T. Cullis Shallow junction formation by decaborane molecular ion implantation J. Vac. Sci. Tech. B 18 (2000) 445
  11. F. Schedin, P. Morrall, V.N. Petrov, S. Case, M.F. Thomas, E. Dudzik, G. van der Laan and G. Thornton, Magnetic properties of ultrathin epitaxial Fe3O4 films on Pt(111), JMM, 211, (2000) 266
  12. CJ Ennis, DJ Spence, SP Tear, EM McCash Formation of a palladium-silicon interface by silane chemical vapour deposition on Pd(100). Phys. Rev. B 61 (2000) 8443
  13. L. Calmels, S. Crampin, J.E. Inglesfield and Th. Rasing Surface states and second harmonic generation at the (110) nickel surface from a first-principles calculation Surface Science 482-485 1050 (2001)
  14. L. Calmels, J.E. Inglesfield, E. Arola, S. Crampin and Th. Rasing Local-field effects on the near-surface and near-interface screened electric field in noble metals Phys. Rev. B 64 125416 (2001)
  15. L.Calmels, J.E. Inglesfield, S. Crampin, E. Arola and Th. Rasing Complex frequency technique for linear and second harmonic optical properties of metallic surfaces Comp. Phys. Comm. 151 251 (2003)
  16. I. Merrick, J.E. Inglesfield and H. Ishida Electronic structure and surface reconstruction of adsorbed oxygen on copper(001) Surface Science 551 158 (2004)
  17. O.R. Davies and J.E. Inglesfield Embedding method for conductance of DNA Phys. Rev. B 69 195100 (2004)
  18. J.E. Inglesfield, J.M. Pitarke and R. Kemp Plasmon bands in metallic nanostructures Phys. Rev. B 69 233103 (2004)
  19. I. Merrick, J.E. Inglesfield, and G.A. Attard Local work function and induced screening effects at stepped Pd surfaces Phys. Rev. B 71 085407 (2005)
  20. J.E. Inglesfield, S. Crampin and H. Ishida Embedding potential definition of channel functions Phys. Rev. B 71 155120 (2005)
  21. I. Merrick, J.E. Inglesfield, and G.A. Attard Electron field emission from surfaces with steps Phys. Rev. B 72 033403 (2005)
  22. T. Marten, I.A. Abrikosov, W. Olovsson, B. Johansson, R.J. Cole, G. Beamson, S.R. Haines and P. Weightman Suppression of disorder broadening of core-level photoelectron lines in CuAu alloys by inhomogeneous lattice distortion Phys. Rev. B 79 (2009) 012201
 
 
   
 
 
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